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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Apr-2023 | /fia frq_Fbch33_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -244.70685141; Eh | |||
 | 6-Apr-2023 | /hia frq_Hbi3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -919.25426153; Eh | |||
 | 6-Apr-2023 | /fia frq_Fboh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -352.66031689; Eh | |||
 | 6-Apr-2023 | /fia Fbh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -126.55358890; Eh | |||
 | 6-Apr-2023 | /hia Hbcl3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -1406.43226290; Eh | |||
 | 6-Apr-2023 | /fia Fbi3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -1018.11757808; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt2_bOTf3_w_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -6159.76381864; Eh | |||
 | 6-Apr-2023 | /adducts frq_optTS_bc2f53_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -5012.37909132; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_bc2f53_re_2_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -5011.95686062; Eh | |||
 | 6-Apr-2023 | /transeff frq_opt_F_bcl3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4305.83718248; Eh |
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